N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 621755
• 分子式: C14H15N3O2S2
• 平均质量: 321.4178
• 单一同位素质量: 321.06056874
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C14H15N3O2S2/c18-9-10(6-11-2-1-4-20-11)7-15-13(19)12-8-17-3-5-21-14(17)16-12/h1-5,8,10,18H,6-7,9H2,(H,15,19)
• InChIKey: GXWZXHHEKJLMDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[3-hydroxy-2-(2-thienylmethyl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.226606
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5938205
• LogD (pH = 7.4): 1.5938523
• Log P: 1.5938528
• 摩尔折射率: 94.4295 cm^3
• 极化性: 31.135992 Å^3
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.81
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 6